Search Results (66)

Directional solidification technology is the core process for manufacturing single-crystal blades in aero-engines, but transverse grain boundaries caused by the competitive growth of polycrystals severely degrade blade performance. To gain a deeper understanding of polycrystalline competitive growth behavior, this study investigates the competitive growth of polycrystals during directional solidification under natural convection based on the phase field and lattice Boltzmann coupling model. By adjusting the solutal expansion coefficient, grain configuration, and pulling velocity, the influence of the flow field on polycrystalline competitive growth is analyzed. The results indicate that changes in the solutal expansion coefficient affect the dendritic competition process and outcome, particularly for dendrites with larger favorably oriented (FO) angles, which are more likely to be eliminated at higher solutal expansion coefficients. Additionally, grain configurations with greater orientation differences between adjacent dendrites are more sensitive to changes in the solutal expansion coefficient, whereas configurations with smaller orientation differences are less affected. It was also found that as the pulling velocity increases, the primary dendrite arm spacing decreases and the growth direction of the dendrites deflects towards the temperature gradient direction. This leads to a reduction in vortices at the dendrite tips and grain boundaries, thereby decreasing the overall flow field intensity. During dendrite growth, solute is rejected from the solid phase, creating a concentration gradient between the dendrite tips and the liquid region. This induces convection in the liquid phase. The interaction between the flow field and the solute concentration in the liquid phase causes the flow field strength and solute concentration to exhibit periodic fluctuations. Full article

Atomic-scale strain is the basis of a material’s macroscopic deformation behavior. The current measure of atomic-scale strain in the form of the Green–Lagrange tensor loses its physical meaning beyond the yield point, as atomic neighborhoods undergo significant reconstructions. We have recently introduced a new atomic-scale strain measure, namely, atomic bond strain, through our study of bond behavior in multicomponent metallic glasses. Here, we apply this new strain measure to uniaxial tensile tests (simulated using molecular dynamics) of several representative single-crystal FCC (face-centered cubic) metals under varied strain rates. We show that this new strain measure displays remarkable near-linear correlation with stress, not only in the elastic regime, but also in the plastic regime where complex dislocation dynamics (nucleation, bursting, motion, annihilation, regeneration) and stress fluctuations take place. This suggests that the overall stress of the materials even in the plastic regime is predominantly determined by the degree of bond stretching among all atoms. This appears to contradict the common conceptions that the plastic flow stress of a crystalline material is governed by dislocation events involving only a small fraction of atoms around dislocations, and that the stress–strain relationship is highly non-linear for plastic deformation. The contradictions can be reconciled by considering the causal sequence: dislocation events alter bond stretching, and bond stretching directly determines the stress. This brings a novel insight into the nature of plastic deformation, owing to the newly introduced atomic bond strain. How well the near-linear correlation between the stress and the atomic bond strain holds in other materials (e.g., non-FCC single crystals, polycrystals, quasicrystals, elements, alloys, and compounds) is an intriguing and important topic for future investigation, following the example of this work. Full article

Tin selenide (SnSe) is a sustainable, lead-free IV–VI semiconductor whose layered orthorhombic crystal structure induces pronounced electronic and phononic anisotropy, enabling diverse energy-related functionalities. This review systematically summarizes recent progress in understanding the structure–property–processing relationships that govern SnSe performance in thermoelectric and optoelectronic applications. Key crystallographic characteristics are first discussed, including the temperature-driven Pnma–Cmcm phase transition, anisotropic band and valley structures, and phonon transport mechanisms that lead to intrinsically low lattice thermal conductivity below 0.5 W m⁻¹ K⁻¹ and tunable carrier transport. Subsequently, major synthesis strategies are critically compared, spanning Bridgman and vertical-gradient single-crystal growth, spark plasma sintering and hot pressing of polycrystals, as well as vapor- and solution-based thin-film fabrication, with emphasis on process windows, stoichiometry control, defect chemistry, and microstructure engineering. For thermoelectric applications, directional and temperature-dependent transport behaviors are analyzed, highlighting record thermoelectric performance in single-crystal SnSe at hi. We analyze directional and temperature-dependent transport, highlighting record thermoelectric figure of merit values exceeding 2.6 along the b-axis in single-crystal SnSe at ~900 K, as well as recent progress in polycrystalline and thin-film systems through alkali/coinage-metal doping (Ag, Na, Cu), isovalent and heterovalent substitution (Zn, S), and hierarchical microstructural design. For optoelectronic applications, optical properties, carrier dynamics, and photoresponse characteristics are summarized, underscoring high absorption coefficients exceeding 10⁴ cm⁻¹ and bandgap tunability across the visible to near-infrared range, together with interface engineering strategies for thin-film photovoltaics and broadband photodetectors. Emerging applications beyond energy conversion, including phase-change memory and electrochemical energy storage, are also reviewed. Finally, key challenges related to selenium volatility, performance reproducibility, long-term stability, and scalable manufacturing are identified. Overall, this review provides a process-oriented and application-driven framework to guide the rational design, synthesis optimization, and device integration of SnSe-based materials. Full article

Aim: This in vitro study aimed to evaluate the marginal and internal fit of three monolithic CAD/CAM zirconia ceramics with different Y-TZP contents, prepared with chamfer and rounded shoulder finish lines. Methods. Sixty monolithic zirconia crowns were fabricated and divided into three groups (n = 20) based on their yttria content: (1) multilayer zirconia consisting of a dentin layer of 3 mol% yttria-stabilized tetragonal zirconia polycrystal (3Y-TZP) and an incisal layer of 5 mol% partially stabilized zirconia (5Y-PSZ), (2) shade-gradient zirconia fully composed of 3Y-TZP, and (3) shade-gradient zirconia containing 4 mol% partially stabilized zirconia (4Y-PSZ). Each group was further divided into two finish line configurations (chamfer and rounded shoulder). Marginal and internal gaps were measured using the silicone replica technique under a stereomicroscope by a single operator. Data were analyzed using three-way ANOVA followed by Tukey’s post hoc test (α = 0.05). Marginal and internal gaps were assessed using the silicone replica technique under a stereomicroscope by a single operator. Statistical analysis was performed with three-way ANOVA and Tukey’s post hoc test (p < 0.05). Results: The occlusal region exhibited the largest gap values, while the axial region showed the smallest across all groups. Mean marginal and internal gaps were 33.79 µm for chamfer and 43.37 µm for rounded shoulder finish lines. Zirconia with higher Y-TZP content demonstrated significantly greater gap values than those with lower percentages (p < 0.05). Significant interactions were found among finish line design, material type, and measurement region (p < 0.05), with rounded shoulder margins showing larger gaps (p = 0.001). Conclusions: Y-TZP content significantly affects marginal and internal adaptation, with higher percentages associated with increased gap values. Both finish line types produced clinically acceptable fits, although chamfer margins provided superior adaptation. Full article

A crystal plasticity finite element model is developed and implemented to numerically study the deformation behavior of hexagonal close-packed metals using α-titanium as an example. The model takes into account micromechanical deformation mechanisms through dislocation slip along prismatic, basal, and first-order <c+a> pyramidal systems, as well as tensile twinning. Twin initiation follows a two-conditional criterion requiring that both the resolved shear stress in a twin system and the accumulated pyramidal slip simultaneously reach their critical values. Three-dimensional polycrystalline models are generated using the step-by-step packing method. The crystal plasticity constitutive model describing the deformation behavior of grains is integrated into the boundary-value problem of continuum mechanics, including dynamic governing equations. The three-dimensional problem is solved numerically using the finite element method. The micromechanical model is tested for an α-titanium single crystal along the [0001] direction and a polycrystal consisting of 50 grains. The numerical results reveal that twin propagation is controlled by the critical value of accumulated pyramidal slip, emphasizing the need for experimental calibration. The agreement between numerical and experimental results provides the model validation at the meso- and macroscales. Full article

Voids have a crucial effect on the fatigue performance of materials. The general viewpoint is that voids, as possible sources of cracks, are harmful to the fatigue performance of materials. However, this study finds that microvoids enhance the low-cycle fatigue resistance of TiAl alloys, both in single crystal and polycrystal, using molecular dynamics simulations. Due to the difference between the simulation and test, the selected strain value is larger. It is found that during cyclic loading, Shockley partial dislocations preferentially nucleate around the microvoid in the single crystal, with stacking fault tetrahedra forming progressively to obstruct dislocation motion. The polycrystal model exhibits the synergistic effect of the microvoid–grain boundary, and the fatigue resistance is substantially enhanced through the combined mechanisms of Lomer–Cottrell lock formation, twin boundary migration, and phase transformation. In addition, simulation models with microvoids exhibit lower plastic strain energy density and enhance fatigue life compared to microvoid-free counterparts. The present study provides significant insights into designing γ-TiAl alloys through controlled microvoids to optimize fatigue resistance. Future work should include experimental validation to substantiate these computational findings. Full article

Owing to the differences in crystallographic orientations among individual grains, dislocation structures in polycrystals are inherently inhomogeneous from grain to grain. Since intergranular incompatibility is inevitable during plastic deformation, it may consequently lead to unpredictable plastic strain localization, which in turn facilitates the initiation of fatigue crack. Therefore, to elucidate the mechanisms underlying inhomogeneous deformation in polycrystals, this study systematically examines the fatigue-induced dislocation structures in polycrystalline SUS316L stainless steel. We then directly compare them with those in copper single crystals to clarify the dependence of the dislocation structures on crystallographic orientation. SEM characterization demonstrates that high plastic strain near grain boundaries promotes the formation of secondary cell bands (CBs) overlapping the primary CBs, which is attributable to the simultaneous activation of multiple-slip systems under high plastic strain amplitudes. In addition to strain localization, competition among candidate secondary slip systems strongly governs the dislocation structures. Notably, a new type of deformation band (DB) on the (010) plane is identified in a non-coplanar double-slip-oriented grain, a feature not observed in single crystals, indicating that polycrystals accommodate plastic strain through distinct mechanisms. Detailed dislocation structure analysis provides theoretical guidance for mitigating fatigue crack initiation through the manipulation of dislocations. Full article

Extreme conditions induced by shock exert unprecedented force on crystal lattice and push atoms away from their equilibrium positions. Nonequilibrium molecular dynamics (MD) simulations are one of the best ways to describe material behavior under shock but are limited by the availability and reliability of potential functions. In this work, a specific embedded atom (EAM) potential of molybdenum (Mo) is built for shock and tested by quasi-isentropic and piston-driven shock simulations. Comparisons of the equation of state, lattice constants, elastic constants, phase transitions under pressure, and phonon dispersion with those in the existing literature validate the reliability of our EAM potential. Quasi-isentropic shock simulations reveal that critical stresses for the beginning of plastic deformation follow a [111] > [110] > [100] loading direction for single crystals, and then polycrystal samples. Phase transitions from BCC to FCC and BCC to HCP promote plastic deformation for single crystals loading along [100] and [110], respectively. Along [111], void directly nucleates at the stress concentration area. For polycrystals, voids always nucleate on the grain boundary and lead to early crack generation and propagation. Piston-driven shock loading confirms the plastic mechanisms observed from quasi-isentropic shock simulation and provides further information on the spall strength and spallation process. Full article

Hessonite, a special variety of grossularite, is well-known for the heat-wave effect, which is a characteristic swirled or roiled interior appearance within the crystal. Although the heat-wave effect has been observed for a long time, it has not been studied in depth. In this study, the gemological properties, mineral compositions, fabric characteristics, and grain sizes of hessonite samples were investigated using infrared spectroscopy, electron backscatter diffraction (EBSD), and energy-dispersive X-ray spectroscopy (EDS). Hessonite exhibits the heat-wave effect and is found to be polycrystal rather than single-crystal, composed of submillimeter-sized granules with random orientation and limited variations in Fe and Al contents. Abundant micropores exist among the granules, indicating imperfect contact among them. Due to these structural features, incident light is interrupted and undergoes changes in direction and speed as it passes through the hessonite granules, grain borders, and micropores. Light reflects off the granules’ surfaces and refracts within the granules, respectively, causing the incident light to swirl and roil within the hessonite and form the heat-wave effect. This study considers that the heat-wave effect is a special optical phenomenon not caused by impurity minerals or inclusions. Full article

This research paper presents an experimental, theoretical, and numerical study of the thermomechanical behavior of single-crystal and polycrystal copper under uniaxial stress compression loading at varying rates of deformation. The thermomechanical theory is based on a thermodynamically consistent framework for single-crystal face-centered cubic metals, and assumes that all plastic power is partitioned between stored energy due to dislocation structure evolution (configurational) and thermal (kinetic vibrational) energy. An expression for the Taylor–Quinney factor is proposed, which is a simple function of effective temperature and is allowed by second-law restrictions. This single-crystal model is used for the study of single- and polycrystal copper. New polycrystal thermomechanical experimental results are presented at varying strain rates. The temperature evolution on the surface of the polycrystal samples is measured using mounted thermocouples. Thermomechanical numerical single- and polycrystal simulations were performed for all experimental conditions ranging between ${10}^{-3}$ and 5 × ${10}^3$ ${\mathrm{s}}^{-1}$. A Taylor homogenization model is used to represent polycrystal behavior. The numerical simulations of all conditions compare reasonable well with experimental results for both stress and temperature evolution. Given our lack of understanding of the mechanisms responsible for the coupling of dislocation glide and atomic vibration, this implies that the proposed theory is a reasonably accurate approximation of the single-crystal thermomechanics. Full article

The grain size effect is an important factor in determining the material removal behavior of polycrystalline silicon (p-Si). In the present study, to improve the understanding of nanoscale machining of p-Si, we performed molecular dynamics simulation of nanometric cutting on a p-Si workpiece and discussed the grain size effect on material removal behavior and subsurface damage formation. The simulation results indicate that when cutting on the polycrystal workpiece, the material removal process becomes unstable compared with single crystals. Higher removal efficiency, less elastic recovery and higher frictional coefficient are observed as the average grain size decreases. In the subsurface workpiece, when the grain size decreases, slip along grain boundaries merges as a nonnegligible process of the plastic deformation and suppresses the elastic deformation ahead of the cutting tool. It is also revealed that when cutting on a polycrystal workpiece with smaller grains, the average stress decreases while the workpiece temperature increases due to the impediment of heat transfer by grain boundaries. These results could provide a fundamental understanding in the material deformation mechanism of p-Si during nanoscale machining. Full article

A physics-based model on polarization switching in ferroelectric polycrystalline films is proposed. The calculation results by the model agree well with experimental results regarding dynamic operations of ferroelectric-gate field-effect transistors (FeFETs). In the model, an angle θ for each grain in the ferroelectric polycrystal is defined, where θ is the angle between the spontaneous polarization and the film normal direction. Under a constant electric field for a single-crystal film with θ = 0, phenomena regarding polarization domain nucleation and wall propagation are well described by the Kolmogorov–Avrami–Ishibashi theory. Since the electric fields are time-dependent in FeFET operations and the θ values are distributed in the polycrystalline film, the model in this paper forms an extended Kolmogorov–Avrami–Ishibashi (EKAI) model. Under a low electric field, the nucleation and domain propagation proceed according to thermally activated processes, meaning that switching the time scale of a grain with the angle θ is proportional to an exponential form as $\mathrm{e}\mathrm{x}\mathrm{p}(\mathrm{c}\mathrm{o}\mathrm{n}\mathrm{s}\mathrm{t}./E_{z}cos\theta )$ [$E_z$: the film-normal electric field]. Wide θ distribution makes the time response quite broad even on the logarithmic scale, which relates well with the broad switching time experimentally shown by FeFETs. The EKAI model is physics based and need not assume non-physical distribution functions in it. Full article

Titanium boride (TiB₂) is a material classified as an ultra-high-temperature ceramic. The TiB₂ structure is dominated by covalent bonds, which gives the materials based on TiB₂ very good mechanical and thermal properties, making them difficult to sinter at the same time. Obtaining dense TiB₂ polycrystals requires a chemical or physical sintering activation. Carbon and molybdenum disilicide (MoSi₂) were chosen as sintering activation additives. Three series of samples were made, the first one with carbon additives: 0 to 4 wt.%; the second used 2.5, 5 and 10 wt.% MoSi₂; and the third with both additions of 2 wt.% carbon and 2.5, 5 and 10 wt.% MoSi₂. On the basis of the dilatometric sintering analysis, all additives were found to have a favourable effect on the sinterability of TiB₂, and it was determined that sintering TiB₂ with the addition of carbon can be carried at 2100 °C and with MoSi₂ and both additives at 1800 °C. The polycrystals were sintered using the hot-pressing technique. On the basis of the studies conducted in this work, it was found that the addition of 1 wt.% of carbon allows single-phase TiB₂ polycrystals of high density (>90%) to be obtained. The minimum MoSi₂ addition, required to obtain dense sinters with a cermet-like microstructure, was 5 wt.%. High density was also achieved by the materials containing both additives. The samples with higher MoSi₂ content, i.e., 5 and 10%, showed densities close to 100%. The mechanical properties, such as Young’s modulus, hardness and fracture toughness (K_Ic), of the polycrystals and composites were similar for samples with densities exceeding 95%. The Vickers hardness was 23 to 27 GPa, fracture toughness (K_IC) was 4 to 6 MPa·m^0.5 and the Young’s modulus was 480 to 540 GPa. The resulting TiB₂-based materials showed potential in high-temperature applications. Full article

A thermal elastic viscoplastic self-consistent model is utilized to examine the thermal stress induced by the thermal anisotropy of single crystals during heat treatments. This model considers temperature-dependent elastic constants and critical resolved shear stress associated with thermal dilation. Simulation results demonstrate that under cooling, the elastic lattice strain increases significantly when constrained compared to unconstrained cooling. The deformation mechanism observed under cooling with constraint resembles tension along the constrained direction at room temperature. Polycrystals offer more deformation mechanisms to accommodate thermal anisotropy compared to single crystals, resulting in lower applied stress at the constrained boundary. Among the various observed textures, the maximum amplitude of residual lattice strain follows the following order: rolled > extruded > random. Lower thermal anisotropy in the entire polycrystal structure leads to reduced internal stress. For a single crystal within aggregates, the {00.2} plane experiences tensile lattice strain, while the {10.0} and {11.0} planes undergo compressive lattice strain due to the greater contraction of single crystals along the <c> direction compared to the <a> direction during cooling. Full article

A reliable bonding interface between steel and Ti alloy is required for producing a steel/Ti bimetal composite. In this study, molecular dynamic simulations and diffusion welding experiments using the hot isostatic pressing process were conducted to study the atomic diffusion at the Fe-Ti interface. The simulation results indicate that the diffusion layer thickness is thinner in single crystals compared to polycrystals at the same temperature. This difference may be explained by polycrystals having grain boundaries, which increase atomic disorder and facilitate diffusion. The radial distribution function (RDF) curves for Fe-Fe and Ti-Ti exhibit a similar pattern over time, with a main peak indicating the highest atom density within a specific radius range and relatively strong binding between the central atoms and their nearest neighbors. The observed changes in the diffusion coefficient with temperature in the simulations align well with the experimental results. This study enhances the understanding of Fe-Ti interface diffusion mechanism and provides valuable insights for broader applications of steel/Ti bimetal composites. Full article